1-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl]-2,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium

C37H41F3NS+ — CID 164783343

About 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl]-2,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium

1-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl]-2,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium (PubChem CID 164783343) has the molecular formula C37H41F3NS+ and a molecular weight of 588.80 g/mol. Its IUPAC name is 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl]-2,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium.

Molecular Properties

• Compound Name: 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl]-2,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
• PubChem CID: 164783343
• Molecular Formula: C37H41F3NS+
• Molecular Weight: 588.80 g/mol
• Exact Mass: 588.29
• IUPAC Name: 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl]-2,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium
• SMILES: Cc1c(-c2c3sc4c(C)c(C5(C(F)(F)F)CCC(C)(C)CC5)ccc4c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12
• InChI: InChI=1S/C37H41F3NS/c1-22-24-11-9-10-12-25(24)30(34(3,4)5)21-28(22)31-33-27(15-20-41(31)8)26-13-14-29(23(2)32(26)42-33)36(37(38,39)40)18-16-35(6,7)17-19-36/h9-15,20-21H,16-19H2,1-8H3/q+1
• InChIKey: DIIMVNTXHIKYID-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 3.88 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.80
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl]-2,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?

The IUPAC name of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl]-2,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium (CID 164783343) is 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl]-2,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium.

What is the SMILES notation for 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl]-2,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?

The canonical SMILES for 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl]-2,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium is Cc1c(-c2c3sc4c(C)c(C5(C(F)(F)F)CCC(C)(C)CC5)ccc4c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12.

What is the InChIKey of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl]-2,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?

The InChIKey is DIIMVNTXHIKYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3NS/c1-22-24-11-9-10-12-25(24)30(34(3,4)5)21-28(22)31-33-27(15-20-41(31)8)26-13-14-29(23(2)32(26)42-33)36(37(38,39)40)18-16-35(6,7)17-19-36/h9-15,20-21H,16-19H2,1-8H3/q+1.

What are the key properties of 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl]-2,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium?

1-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl]-2,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium has a molecular weight of 588.80 g/mol, XLogP of 11.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butyl-1-methylnaphthalen-2-yl)-7-[4,4-dimethyl-1-(trifluoromethyl)cyclohexyl]-2,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-2-ium is sourced from PubChem (CID 164783343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).